ID: ALA1495778
Chembl Id: CHEMBL1495778
PubChem CID: 671424
Max Phase: Preclinical
Molecular Formula: C14H7BrO3
Molecular Weight: 303.11
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1C(=Cc2ccc(Br)o2)C(=O)c2ccccc21
Standard InChI: InChI=1S/C14H7BrO3/c15-12-6-5-8(18-12)7-11-13(16)9-3-1-2-4-10(9)14(11)17/h1-7H
Standard InChI Key: RSYMXQPQWJUWGI-UHFFFAOYSA-N
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
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| Molecular Weight: 303.11 | Molecular Weight (Monoisotopic): 301.9579 | AlogP: 3.50 | #Rotatable Bonds: 1 |
| Polar Surface Area: 47.28 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.79 | CX LogD: 2.79 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.60 | Np Likeness Score: -0.86 |
| 1. PubChem BioAssay data set, |
Source(1):
